GENERAL INFO

Title: 000193187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -763.211763712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7620 -0.2912 -0.2184 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9199 -93.6151 -88.8083 -2.5916 -1.6213 -2.7646

JOB |

Energies

Energy Value Units
SCF Done: -763.211767202 Eh
Zero-point correction 0.274094 Eh
Thermal correction to Energy 0.292284 Eh
Thermal correction to Enthalpy 0.293228 Eh
Thermal correction to Gibbs Free Energy 0.225899 Eh
Sum of electronic and zero-point Energies -762.937673 Eh
Sum of electronic and thermal Energies -762.919483 Eh
Sum of electronic and thermal Enthalpies -762.918539 Eh
Sum of electronic and thermal Free Energies -762.985868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7637 -0.1041 -0.3381 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7977 -89.9639 -92.4858 -1.1675 -2.7308 -3.4749

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